(2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209022
• Molecular Formular: C33H35N3O4
• Molecular Mass: 537.6487
• Monoisotopic Mass: 537.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)C)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C33H35N3O4/c1-5-16-40-27-15-14-23(17-28(27)39-4)25-19-36-29(37)20-35(18-22-12-10-21(2)11-13-22)32(38)33(36,3)31-30(25)24-8-6-7-9-26(24)34-31/h6-15,17,25,34H,5,16,18-20H2,1-4H3/t25?,33-/m0/s1
• InChIKey: KRPZYESCDXUFEZ-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164264932
• PubChem CID: 16402555

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9652915
• LogD (pH = 7.4): 4.9652915
• Log P: 4.9652915
• Molar Refractivity: 155.1646 cm^3
• Polarizability: 60.89408 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds